#------------------------------------------------------------------------------
#$Date: 2020-03-04 08:13:23 +0200 (Wed, 04 Mar 2020) $
#$Revision: 248736 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/61/7126119.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7126119
loop_
_publ_author_name
'Li, Hui-Hui'
'Wang, Chang-Feng'
'Wu, Ya-Xing'
'Jiang, Fan'
'Shi, Chao'
'Ye, Heng-Yun'
'Zhang, Yi'
_publ_section_title
;
 Halogen substitution regulates the phase transition temperature and band
 gap of semiconductor compounds.
;
_journal_issue                   11
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1697
_journal_page_last               1700
_journal_paper_doi               10.1039/c9cc09477f
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C6 Bi Cl3 I6 N3'
_chemical_formula_weight         1190.82
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-12-31 deposited with the CCDC.	2020-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                103.9430(10)
_cell_angle_beta                 108.8150(10)
_cell_angle_gamma                93.0350(10)
_cell_formula_units_Z            2
_cell_length_a                   8.57010(10)
_cell_length_b                   12.4903(2)
_cell_length_c                   12.9228(2)
_cell_measurement_reflns_used    11554
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.7790
_cell_measurement_theta_min      2.0600
_cell_volume                     1257.88(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.823
_diffrn_measurement_device_type  'Rigaku, SCXmini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.823
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19829
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.823
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.659
_diffrn_reflns_theta_min         1.697
_exptl_absorpt_coefficient_mu    14.682
_exptl_crystal_density_diffrn    3.144
_exptl_crystal_description       block
_exptl_crystal_F_000             1018
_refine_diff_density_max         2.591
_refine_diff_density_min         -2.849
_refine_diff_density_rms         0.388
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         6983
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0505P)²+8.4674P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1098
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6100
_reflns_number_total             8487
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc09477f2.cif
_cod_data_source_block           SS
_cod_original_formula_sum        'C6  Bi Cl3 I6 N3'
_cod_database_code               7126119
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.15578(3) 0.20850(2) 0.82655(2) 0.01026(8) Uani 1 1 d . . . . .
I3 I 0.00668(6) 0.29804(4) 1.01075(4) 0.01404(11) Uani 1 1 d . . . . .
I4 I 0.10824(6) -0.03064(4) 0.86221(4) 0.01289(11) Uani 1 1 d . . . . .
I5 I 0.31622(6) 0.11694(4) 0.64647(4) 0.01536(11) Uani 1 1 d . . . . .
I6 I 0.51471(6) 0.26507(4) 1.00563(4) 0.01261(10) Uani 1 1 d . . . . .
I10 I -0.18476(6) 0.14785(4) 0.64201(4) 0.01453(11) Uani 1 1 d . . . . .
I12 I 0.18923(6) 0.43884(4) 0.79480(4) 0.01468(11) Uani 1 1 d . . . . .
Cl1 Cl 0.4095(2) 0.15546(13) 0.37486(14) 0.0124(3) Uani 1 1 d . . . . .
C1 C 0.3837(11) 0.1596(7) 0.2257(7) 0.0205(16) Uani 1 1 d . . . . .
C2 C 0.4278(9) 0.0538(6) 0.1623(7) 0.0150(14) Uani 1 1 d . . . . .
N1 N 0.3126(8) -0.0472(5) 0.1496(6) 0.0156(13) Uani 1 1 d . . . . .
Cl2 Cl 0.3466(3) 0.44582(15) 0.33827(17) 0.0206(4) Uani 1 1 d . . . . .
C4 C 0.4251(12) 0.5800(7) 0.3303(7) 0.0249(18) Uani 1 1 d . . . . .
C5 C 0.3283(11) 0.6036(6) 0.2182(7) 0.0192(16) Uani 1 1 d . . . . .
N2 N 0.3507(9) 0.5208(6) 0.1189(6) 0.0191(14) Uani 1 1 d . . . . .
Cl4 Cl 0.7665(2) 0.37207(17) 0.41143(19) 0.0225(4) Uani 1 1 d . . . . .
C10 C 1.0626(11) 0.2847(7) 0.4400(8) 0.0263(18) Uani 1 1 d . . . . .
C11 C 0.9465(12) 0.3449(7) 0.3654(8) 0.0282(19) Uani 1 1 d . . . . .
N3 N 0.9836(10) 0.1710(6) 0.4290(6) 0.0227(15) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I12 Bi1 I10 91.062(15) . . ?
I12 Bi1 I3 89.233(14) . . ?
I10 Bi1 I3 92.089(14) . . ?
I12 Bi1 I5 91.452(14) . . ?
I10 Bi1 I5 89.592(14) . . ?
I3 Bi1 I5 178.173(15) . . ?
I12 Bi1 I6 89.118(14) . . ?
I10 Bi1 I6 176.691(15) . . ?
I3 Bi1 I6 91.217(14) . . ?
I5 Bi1 I6 87.101(14) . . ?
I12 Bi1 I4 177.763(15) . . ?
I10 Bi1 I4 87.823(14) . . ?
I3 Bi1 I4 88.870(14) . . ?
I5 Bi1 I4 90.480(14) . . ?
I6 Bi1 I4 92.107(13) . . ?
C2 C1 Cl1 110.2(5) . . ?
N1 C2 C1 111.7(6) . . ?
C5 C4 Cl2 111.8(6) . . ?
N2 C5 C4 110.8(7) . . ?
N3 C10 C11 112.4(7) . . ?
C10 C11 Cl4 110.5(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 I12 3.0142(5) . ?
Bi1 I10 3.0306(5) . ?
Bi1 I3 3.0627(5) . ?
Bi1 I5 3.0922(5) . ?
Bi1 I6 3.1156(5) . ?
Bi1 I4 3.1553(5) . ?
Cl1 C1 1.882(8) . ?
C1 C2 1.514(11) . ?
C2 N1 1.502(9) . ?
Cl2 C4 1.811(9) . ?
C4 C5 1.527(12) . ?
C5 N2 1.515(10) . ?
Cl4 C11 1.843(10) . ?
C10 N3 1.495(11) . ?
C10 C11 1.514(12) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 C1 C2 N1 63.1(8) . . . . ?
Cl2 C4 C5 N2 -64.1(8) . . . . ?
N3 C10 C11 Cl4 64.7(9) . . . . ?
